Time stamp: Thu Mar 11 08:55:57 2021
Arsenic (As) (ICSD 16516) hexagonal
1123 Arsenic (As) (ICSD 16516) hexagonal
(Previous) Aluminum arsenide (AlAs)
(Back) Elements:
As 1
(Z = 54)
(Periodic Table)
(Next) Arsenic (As) (ICSD 609832) orthorhombic
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 10.44 3.76 3.76 120.00 90.00 90.00 127.82 5.840 -23.6 calc'd using PM7
PM7: 10.34 3.94 3.94 120.04 90.32 89.64 138.81 5.377 -25.9 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 10.12 3.80 3.80 120.08 90.18 89.97 126.73 5.890 -18.0 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 12:49:10 |
Feb 23 2021 @ 04:15:15
ARC file |
Feb 24 2021 @ 02:17:10 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic (As) (ICSD 16516) hexagonal
h=0 hr=element
As -0.07168592 +1 -0.6690332 +1 0.2428499 +1
As -4.71299454 +1 -0.1634971 +1 -0.6345475 +1
As -6.99799121 +1 -0.7625343 +1 -1.6497665 +1
As -1.26827265 +1 -1.7967084 +1 -1.6992507 +1
As -3.52484725 +1 -2.4137791 +1 -0.6495195 +1
As 2.20913036 +1 -1.8517879 +1 0.2182530 +1
As 0.00209335 +1 -0.6627880 +1 4.1800313 +1
As -4.64402034 +1 -0.1603848 +1 3.3046542 +1
As -6.93152831 +1 -0.7657524 +1 2.2890738 +1
As -1.20111533 +1 -1.8013174 +1 2.2464471 +1
As -3.45669769 +1 -2.4113934 +1 3.2903299 +1
As 2.28046157 +1 -1.8525702 +1 4.1623130 +1
As 0.06545534 +1 -0.6567500 +1 8.1193198 +1
As -4.57565559 +1 -0.1574875 +1 7.2422079 +1
As -6.85852479 +1 -0.7591678 +1 6.2267522 +1
As -1.13020155 +1 -1.7935349 +1 6.1821216 +1
As -3.38637929 +1 -2.4076365 +1 7.2284748 +1
As 2.34805602 +1 -1.8473513 +1 8.0951406 +1
As -0.12987326 +1 2.7384777 +1 -1.7253557 +1
As -4.77486235 +1 3.2416884 +1 -2.6038266 +1
As -7.05765464 +1 2.6437157 +1 -3.6191719 +1
As -1.32401856 +1 1.6089723 +1 -3.6674730 +1
As -3.58080476 +1 0.9941319 +1 -2.6214577 +1
As 2.15129911 +1 1.5536714 +1 -1.7500996 +1
As -0.05623276 +1 2.7421024 +1 2.2119273 +1
As -4.70267428 +1 3.2450411 +1 1.3343793 +1
As -6.98847781 +1 2.6404941 +1 0.3199363 +1
As -1.25753250 +1 1.6041692 +1 0.2769025 +1
As -3.51327897 +1 0.9950541 +1 1.3172204 +1
As 2.22292006 +1 1.5532993 +1 2.1902268 +1
As 0.00745165 +1 2.7507513 +1 6.1527379 +1
As -4.63510440 +1 3.2451928 +1 5.2722255 +1
As -6.91936315 +1 2.6459347 +1 4.2581611 +1
As -1.18596372 +1 1.6109594 +1 4.2144527 +1
As -3.44227843 +1 0.9974386 +1 5.2545794 +1
As 2.28805543 +1 1.5577661 +1 6.1277991 +1
As -0.18728449 +1 6.1435056 +1 -3.6933995 +1
As -4.83235503 +1 6.6481469 +1 -4.5729230 +1
As -7.11568195 +1 6.0481925 +1 -5.5890308 +1
As -1.38411856 +1 5.0159973 +1 -5.6345602 +1
As -3.64208147 +1 4.3982367 +1 -4.5901052 +1
As 2.09152288 +1 4.9603641 +1 -3.7189839 +1
As -0.11698258 +1 6.1483397 +1 0.2414222 +1
As -4.76002579 +1 6.6499793 +1 -0.6339421 +1
As -7.04578007 +1 6.0448730 +1 -1.6492515 +1
As -1.31852330 +1 5.0101290 +1 -1.6928065 +1
As -3.57314388 +1 4.3992753 +1 -0.6538769 +1
As 2.16267276 +1 4.9589985 +1 0.2205821 +1
As -0.05181500 +1 6.1547840 +1 4.1817943 +1
As -4.69454935 +1 6.6512367 +1 3.3018270 +1
As -6.97776599 +1 6.0507887 +1 2.2877192 +1
As -1.24531637 +1 5.0153698 +1 2.2440861 +1
As -3.50218114 +1 4.4027301 +1 3.2851279 +1
As 2.22950622 +1 4.9645501 +1 4.1578973 +1
Tv 10.34290470 +1 0.0461852 +1 -0.1065444 +1
Tv 0.19580063 +1 0.0058142 +1 11.8168741 +1
Tv -0.17252947 +1 10.2169220 +1 -5.9124668 +1
Optimized PM6_D3H4 data set:
MERS=(1,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Arsenic (As) (ICSD 16516) hexagonal (PM6-D3H4)
As -0.13539324 +1 -0.0032924 +1 -0.0113922 +1
As -4.61387031 +1 -0.0195128 +1 -0.0118901 +1
As -6.88709210 +1 -1.1200109 +1 -1.9051041 +1
As -1.23779507 +1 -1.1121343 +1 -1.9061267 +1
As -3.50277929 +1 -2.2074700 +1 -0.0185513 +1
As 2.14555219 +1 -2.2206258 +1 -0.0147332 +1
As -0.13035764 +1 -0.0144739 +1 3.7974661 +1
As -4.60758662 +1 -0.0275879 +1 3.7954676 +1
As -6.87999873 +1 -1.1206714 +1 1.8959791 +1
As -1.22852929 +1 -1.1080942 +1 1.8919623 +1
As -3.49400062 +1 -2.2148381 +1 3.7894237 +1
As 2.14946924 +1 -2.2133122 +1 3.7880032 +1
As -0.12536223 +1 -0.0165446 +1 7.6033466 +1
As -4.60078316 +1 -0.0270046 +1 7.5969594 +1
As -6.87527529 +1 -1.1182971 +1 5.7013838 +1
As -1.22365749 +1 -1.1204125 +1 5.7026204 +1
As -3.49003748 +1 -2.2160151 +1 7.5916960 +1
As 2.15462577 +1 -2.2119765 +1 7.5945651 +1
As -0.15173261 +1 3.2852413 +1 -1.9233393 +1
As -4.62928776 +1 3.2686875 +1 -1.9262504 +1
As -6.90057325 +1 2.1723880 +1 -3.8078057 +1
As -1.25447621 +1 2.1782915 +1 -3.8173625 +1
As -3.51963620 +1 1.0798238 +1 -1.9180562 +1
As 2.12912460 +1 1.0784631 +1 -1.9153285 +1
As -0.14670067 +1 3.2768675 +1 1.8891747 +1
As -4.62351177 +1 3.2624985 +1 1.8815635 +1
As -6.89247701 +1 2.1765354 +1 -0.0046397 +1
As -1.24515293 +1 2.1856665 +1 -0.0172997 +1
As -3.51201150 +1 1.0743864 +1 1.8915258 +1
As 2.13565402 +1 1.0791279 +1 1.8838093 +1
As -0.14205182 +1 3.2748060 +1 5.6922987 +1
As -4.61585966 +1 3.2645790 +1 5.6840763 +1
As -6.88744881 +1 2.1729770 +1 3.7971113 +1
As -1.24148641 +1 2.1722137 +1 3.7922195 +1
As -3.50602522 +1 1.0749796 +1 5.6933257 +1
As 2.14158426 +1 1.0804442 +1 5.6896157 +1
As -0.17054620 +1 6.5771875 +1 -3.8280855 +1
As -4.64369849 +1 6.5658126 +1 -3.8253238 +1
As -6.91561943 +1 5.4600878 +1 -5.7174499 +1
As -1.27276263 +1 5.4692869 +1 -5.7231335 +1
As -3.53704992 +1 4.3734193 +1 -3.8307729 +1
As 2.11354787 +1 4.3693181 +1 -3.8234735 +1
As -0.16710009 +1 6.5662669 +1 -0.0160263 +1
As -4.63953640 +1 6.5554902 +1 -0.0208556 +1
As -6.91003585 +1 5.4674614 +1 -1.9126481 +1
As -1.26389241 +1 5.4734939 +1 -1.9228749 +1
As -3.53002427 +1 4.3653729 +1 -0.0229555 +1
As 2.11916593 +1 4.3745525 +1 -0.0210802 +1
As -0.15988491 +1 6.5687193 +1 3.7899848 +1
As -4.63299094 +1 6.5580204 +1 3.7824208 +1
As -6.90670293 +1 5.4684692 +1 1.8926077 +1
As -1.25904971 +1 5.4646519 +1 1.8907039 +1
As -3.52393237 +1 4.3682561 +1 3.7794023 +1
As 2.12388475 +1 4.3689202 +1 3.7826276 +1
Tv 10.12322288 +1 0.0088014 +1 -0.0120882 +1
Tv 0.01942908 +1 -0.0057118 +1 11.4120175 +1
Tv -0.05065788 +1 9.8756270 +1 -5.7135473 +1